(11-oxo-6H-benzo[c][1]benzoxepin-2-yl) N-methylcarbamate

C16H13NO4 — CID 3833892

IUPAC(11-oxo-6H-benzo[c][1]benzoxepin-2-yl) N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIInChI=1S/C16H13NO4/c1-17-16(19)21-11-6-7-14-13(8-11)15(18)12-5-3-2-4-10(12)9-20-14/h2-8H,9H2,1H3,(H,17,19)
InChIKeyMCJVQRBDTYTNDH-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.53
Rot. Bonds1

About (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) N-methylcarbamate

(11-oxo-6H-benzo[c][1]benzoxepin-2-yl) N-methylcarbamate (PubChem CID 3833892) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) N-methylcarbamate.

Molecular Properties

Compound Name(11-oxo-6H-benzo[c][1]benzoxepin-2-yl) N-methylcarbamate
PubChem CID3833892
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name(11-oxo-6H-benzo[c][1]benzoxepin-2-yl) N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIInChI=1S/C16H13NO4/c1-17-16(19)21-11-6-7-14-13(8-11)15(18)12-5-3-2-4-10(12)9-20-14/h2-8H,9H2,1H3,(H,17,19)
InChIKeyMCJVQRBDTYTNDH-UHFFFAOYSA-N
XLogP2.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) N-methylcarbamate?
The IUPAC name of (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) N-methylcarbamate (CID 3833892) is (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) N-methylcarbamate.
What is the SMILES notation for (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) N-methylcarbamate?
The canonical SMILES for (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) N-methylcarbamate is CNC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1CO2.
What is the InChIKey of (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) N-methylcarbamate?
The InChIKey is MCJVQRBDTYTNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-17-16(19)21-11-6-7-14-13(8-11)15(18)12-5-3-2-4-10(12)9-20-14/h2-8H,9H2,1H3,(H,17,19).
What are the key properties of (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) N-methylcarbamate?
(11-oxo-6H-benzo[c][1]benzoxepin-2-yl) N-methylcarbamate has a molecular weight of 283.28 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) N-methylcarbamate is sourced from PubChem (CID 3833892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).